2-methylpropanal

• ChemBase ID: 127884
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: CC(C)C=O
• Canonical SMILES: O=CC(C)C
• InChI: InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
• InChIKey: AMIMRNSIRUDHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanal
• IUPAC Traditional name: isobutyraldehyde
• Synonyms: 2-Methylpropionaldehyde; Isobutyraldehyde; Isobutyraldehyde; 2-Methylpropanal; 2-甲基丙醛; 异丁醛

Database IDs

• CAS Number: 78-84-2
• EC Number: 201-149-6
• MDL Number: MFCD00006980
• Beilstein Number: 605330
• Merck Index: 145154
• PubChem SID: 24900932; 24866206; 24859261; 24854436; 24878311; 24900933; 162222201
• PubChem CID: 6561
• CHEBI ID: 48943
• Chemspider ID: 6313
• FEMA ID: 2220
• Unique Ingredient Identifier: C42E28168L
• Wikipedia Title: Isobutyraldehyde
• Council of Europe Number: 92c; 92
• Flavis Number: 5.004

CALCULATED PROPERTIES

• Acid pKa: 17.84797
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.86156017
• LogD (pH = 7.4): 0.86156017
• Log P: 0.86156017
• Molar Refractivity: 20.9197 cm^3
• Polarizability: 8.168545 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: miscible in organic solvents; moderate in water
• Apperance: colourless liquid
• Melting Point: -65 °C(lit.); -65 °C; -65°C
• Boiling Point: 63 °C(lit.); 63 °C; 63-65°C
• Flash Point: -19 °C; -2 °F; -2.2 °F; -24°C(-11°F)
• Auto Ignition Point: 384 °F
• Density: 0.79 g/cm^3; 0.79 g/mL at 25 °C(lit.); 0.794
• Refractive Index: 1.3723; 1.374; n20/D 1.373; n20/D 1.374; n20/D 1.374(lit.)
• Vapor Pressure: 66 mmHg ( 4.4 °C)
• Vapor Density: 2.5 (vs air)
• Organoleptic: banana

Safety Information

• Storage Warning: Air Sensitive
• RTECS: NQ4025000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2045; UN2045
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37
• Safety Statements: 16; 9-16-26-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Main Hazard: flammable
• Explode Limits: 10 %, 25 °F; 2 %, 32 °F
• GHS Hazard statements: H225; H225-H302-H319-H335
• GHS Precautionary statements: P210; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2045 3/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); ≥98%; ≥99%; ≥99.0% (GC); ≥99.5%; 96%; 98%
• Grade: FG; Halal; Kosher; natural; NI; puriss.; purum
• Impurities: ≤1% isobutyric acid; ≤2% isobutyric acid
• Contains: ~0.002% triethanolamine as stabilizer; ~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer; ~1% H2O as stabilizer
• Linear Formula: (CH3)2CHCHO

DETAILS

Sigma Aldrich - W222011

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - W222003

Packaging
1 kg in glass bottle
20kg packaged in closed-head steel drums; sample, 1kg packaged in glass bottles; 8kg packaged in VerSA-Flow™ containers
1 sample in glass bottle
4, 8, 20 kg in comp drum

Sigma Aldrich - 320358

Packaging
1 L in glass bottle

Sigma Aldrich - 538205

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - 240788

Packaging
2, 100 mL in glass bottle

Sigma Aldrich - 418110

Packaging
100, 800 mL in Sure/Seal™